[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone

C18H21F2N3O — CID 118768297

IUPAC[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3cc(F)cc(F)c3)CC2)ccn1C
InChIInChI=1S/C18H21F2N3O/c1-13-17(3-4-21(13)2)18(24)23-7-5-22(6-8-23)12-14-9-15(19)11-16(20)10-14/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyDCEPVVXUDUZGDD-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.57
Rot. Bonds3

About [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone

[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone (PubChem CID 118768297) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone
PubChem CID118768297
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone
SMILESCc1c(C(=O)N2CCN(Cc3cc(F)cc(F)c3)CC2)ccn1C
InChIInChI=1S/C18H21F2N3O/c1-13-17(3-4-21(13)2)18(24)23-7-5-22(6-8-23)12-14-9-15(19)11-16(20)10-14/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyDCEPVVXUDUZGDD-UHFFFAOYSA-N
XLogP2.57
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroxyamino)phenyl]methanone
CID 139375886
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279228
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 24736003
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
(1,2-dimethylpyrrol-3-yl)-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 118770208
(4-benzylpiperazin-1-yl)-(6-fluoro-4H-1,3-benzodioxin-8-yl)methanone
CID 139562777
(1-ethyl-3-methylpyrazol-4-yl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478100
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 25236881
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone (CID 118768297) is [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone is Cc1c(C(=O)N2CCN(Cc3cc(F)cc(F)c3)CC2)ccn1C.
What is the InChIKey of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone?
The InChIKey is DCEPVVXUDUZGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-13-17(3-4-21(13)2)18(24)23-7-5-22(6-8-23)12-14-9-15(19)11-16(20)10-14/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone?
[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone has a molecular weight of 333.38 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]-(1,2-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 118768297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).